1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid

C15H19BrN2O3 — CID 115297219

IUPAC1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)c2cc(N)ccc2Br)(C(=O)O)CC1
InChIInChI=1S/C15H19BrN2O3/c1-9-4-6-15(7-5-9,14(20)21)18-13(19)11-8-10(17)2-3-12(11)16/h2-3,8-9H,4-7,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyJWPACPYJEAZHLR-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.79
Rot. Bonds3

About 1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115297219) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115297219
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)c2cc(N)ccc2Br)(C(=O)O)CC1
InChIInChI=1S/C15H19BrN2O3/c1-9-4-6-15(7-5-9,14(20)21)18-13(19)11-8-10(17)2-3-12(11)16/h2-3,8-9H,4-7,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyJWPACPYJEAZHLR-UHFFFAOYSA-N
XLogP2.79
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 115297219) is 1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)c2cc(N)ccc2Br)(C(=O)O)CC1.
What is the InChIKey of 1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is JWPACPYJEAZHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9-4-6-15(7-5-9,14(20)21)18-13(19)11-8-10(17)2-3-12(11)16/h2-3,8-9H,4-7,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115297219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).